Cypermethrin_CONF12_gas

Title:	Cypermethrin_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456605
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF12_gas
Cl	-2.353045	-0.048399	1.050167
Cl	-4.100273	-0.184742	-1.237393
O	1.778626	-1.714038	0.498505
O	2.679680	-2.188913	-1.492228
O	0.608796	2.985865	-1.049428
N	2.829330	-0.556068	3.411024
C	-0.363626	-3.824264	-0.439033
C	-0.830020	-2.406898	-0.287659
C	0.393896	-2.710170	-1.129750
C	0.213958	-4.503409	0.779206
C	-1.109834	-4.772511	-1.346264
C	-2.027144	-1.847221	-0.925286
C	1.735042	-2.205864	-0.757757
C	-2.727630	-0.833040	-0.429785
C	2.916654	-0.937209	0.827234
C	2.916913	0.392660	0.105478
C	2.852875	-0.735844	2.276834
C	1.724303	1.084365	-0.069387
C	4.109660	0.901660	-0.380660
C	1.738119	2.292973	-0.753030
C	4.111871	2.118635	-1.044696
C	2.933145	2.816699	-1.233207
C	-0.440788	3.057432	-0.176671
C	-0.263654	3.212394	1.191750
C	-1.714288	3.046938	-0.727671
C	-1.377765	3.364975	2.004088
C	-2.816368	3.214202	0.094861
C	-2.654378	3.374133	1.462638
H	-0.605828	-1.979728	0.681012
H	0.265393	-2.687642	-2.206270
H	0.937148	-5.267286	0.488216
H	-0.581285	-4.997066	1.339662
H	0.709739	-3.812890	1.458030
H	-0.464598	-5.600221	-1.643710
H	-1.465698	-4.298557	-2.260573
H	-1.975237	-5.192520	-0.831372
H	-2.354019	-2.253827	-1.874144
H	3.840936	-1.478763	0.599257
H	0.789571	0.684041	0.305970
H	5.030573	0.346794	-0.256551
H	5.039238	2.522137	-1.427941
H	2.923778	3.760449	-1.761972
H	0.729114	3.226161	1.623158
H	-1.832561	2.917004	-1.795260
H	-1.239420	3.487300	3.070235
H	-3.807981	3.202748	-0.337023
H	-3.516794	3.496758	2.103464

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.716460
Cl2	C14	1.719497
O3	C15	1.416557
O3	C13	1.349810
O4	C13	1.196694
O5	C20	1.357690
O5	C23	1.366914
N6	C17	1.148591
C7	C10	1.509618
C7	C8	1.499788
C7	C11	1.509658
C7	C9	1.513980
C8	H29	1.082155
C8	C12	1.467281
C8	C9	1.516266
C9	H30	1.084397
C9	C13	1.480330
C10	H33	1.087850
C10	H31	1.091415
C10	H32	1.090972
C11	H36	1.091075
C11	H35	1.089602
C11	H34	1.090829
C12	H37	1.082824
C12	C14	1.328445
C15	C17	1.464908
C15	H38	1.095240
C15	C16	1.513104
C16	C18	1.389731
C16	C19	1.384939
C18	C20	1.388630
C18	H39	1.083917
C19	H40	1.082294
C19	C21	1.386354
C20	C22	1.390304
C21	C22	1.382832
C21	H41	1.081527
C22	H42	1.081824
C23	C25	1.387629
C23	C24	1.388512
C24	C26	1.387234
C24	H43	1.082539
C25	H44	1.081951
C25	C27	1.385322
C26	H45	1.082022
C26	C28	1.386720
C27	H46	1.081643
C27	C28	1.386590
C28	H47	1.081414

Total SCF energy

	Value	Units
Total Energy	-2050.65574515	Eh
Nuclear Repulsion	2958.02677235	Eh
Electronic Energy	-5008.68251750	Eh
One Electron Energy	-8691.56542006	Eh
Two Electron Energy	3682.88290256	Eh
Potential Energy	-4095.19921898	Eh
Kinetic Energy	2044.54347384	Eh
Virial Ratio	2.00298955
Dispersion correction	-0.029063560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.79448	-11.15178	-0.35730
y	-12.93173	12.29404	-0.63768
z	-2.10538	1.24873	-0.85665
μ [Debye]			2.86237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65574515	Eh
Final Single Point Energy	-2050.68480871
Nuclear Repulsion	2958.02677235	Eh
Dispersion correction	-0.029063560	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License